3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide

C17H25ClN10O3 — CID 59714686

IUPAC3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCOCC(=O)Nc1ncc[nH]1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H25ClN10O3/c18-12-14(20)27-13(19)11(26-12)15(30)28-16(21)22-5-3-1-2-4-8-31-9-10(29)25-17-23-6-7-24-17/h6-7H,1-5,8-9H2,(H4,19,20,27)(H3,21,22,28,30)(H2,23,24,25,29)
InChIKeyXFKPRECDAXAZHL-UHFFFAOYSA-N
MW452.91 g/mol
LogP0.28
Rot. Bonds11

About 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59714686) has the molecular formula C17H25ClN10O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59714686
Molecular FormulaC17H25ClN10O3
Molecular Weight452.91 g/mol
Exact Mass452.18
IUPAC Name3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCOCC(=O)Nc1ncc[nH]1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H25ClN10O3/c18-12-14(20)27-13(19)11(26-12)15(30)28-16(21)22-5-3-1-2-4-8-31-9-10(29)25-17-23-6-7-24-17/h6-7H,1-5,8-9H2,(H4,19,20,27)(H3,21,22,28,30)(H2,23,24,25,29)
InChIKeyXFKPRECDAXAZHL-UHFFFAOYSA-N
XLogP0.28
TPSA212.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59714686) is 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCCCOCC(=O)Nc1ncc[nH]1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is XFKPRECDAXAZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN10O3/c18-12-14(20)27-13(19)11(26-12)15(30)28-16(21)22-5-3-1-2-4-8-31-9-10(29)25-17-23-6-7-24-17/h6-7H,1-5,8-9H2,(H4,19,20,27)(H3,21,22,28,30)(H2,23,24,25,29).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 452.91 g/mol, XLogP of 0.28, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[6-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59714686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).